Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles

Li, Xiaodong; Mullen, Jeffrey T.; Jin, Zhenghe; Borysenko, Kostyantyn M.; Buongiorno Nardelli, M.; Kim, Ki Wook

doi:10.1103/physrevb.87.115418

Title: Intrinsic electrical transport properties of monolayer silicene and MoS₂ from first principles

Journal Article · Fri Mar 15 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.87.115418· OSTI ID:1565045

Li, Xiaodong ^[1]; Mullen, Jeffrey T. ^[2]; Jin, Zhenghe ^[1]; Borysenko, Kostyantyn M. ^[3]; Buongiorno Nardelli, M. ^[4]; Kim, Ki Wook ^[1]

North Carolina State Univ., Raleigh, NC (United States).Dept. of Electrical and Computer Engineering
North Carolina State Univ., Raleigh, NC (United States).Dept. of Physics
Texas Southern Univ., Houston, TX (United States). Dept. of Physics
Univ. of North Texas, Denton, TX (United States). Dept. of Physics, and Dept. of Chemistry; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division (CSMD)

The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS₂ by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the results illustrate that the out-of-plane acoustic phonon mode may play the dominant role unlike its close relative, graphene. The small energy of this phonon mode, originating from the weak $sp^2 π$ bonding between Si atoms, contributes to the high scattering rate and significant degradation in electron transport. In MoS₂, the longitudinal acoustic phonons show the strongest interaction with electrons. The key factor in this material appears to be the $$Q$$ valleys located between the $$Γ$$ and $$K$$ points in the first Brillouin zone as they introduce additional intervalley scattering. The analysis also reveals the potential impact of extrinsic screening by other carriers and/or adjacent materials. The effective deformation potential constants are extracted for all relevant intrinsic electron-phonon scattering processes in both materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1565045

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 87, Issue 11; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 309 works

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Title: Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles

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Title: Intrinsic electrical transport properties of monolayer silicene and MoS₂ from first principles